论文标题
伦敦分散力没有密度失真：第一原理纳入密度功能理论的途径
London dispersion forces without density distortion: a path to first principles inclusion in density functional theory
论文作者
论文摘要
我们分析了一条构建密度函数的途径，以从表达中从表达的基态密度和分离片段的交换相关孔来构建密度函数。该表达式基于对超分子波功能的受约束搜索形式主义，该波功能被迫离开每个片段的多体密度矩阵的对角线，并且对于单电子密度之间的相互作用是准确的。我们讨论几个方面：所需的特征是单体应具有的交换相关孔的密度功能近似，所需的单电子基础的最佳选择（称为“分散”）以及相对于单体密度变化的功能导数。
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a constrained search formalism for a supramolecular wavefunction that is forced to leave the diagonal of the many-body density matrix of each fragment unchanged, and is exact for the interaction between one-electron densities. We discuss several aspects: the needed features a density functional approximation for the exchange-correlation holes of the monomers should have, the optimal choice of the one-electron basis needed (named "dispersals"), and the functional derivative with respect to monomer density variations.
